3-Methylcatechol

Name: 3-Methylcatechol
SKU: PI488175
Rating: 5 (1 reviews)

Cat. No.: PI488175

Product Details Other Identifiers Computed Properties

CAS	488-17-5
Synonyms	3-Methylbenzene-1,2-diol
Purity	95%
Molecular Formula	C7H8O2
Molecular Weight	124.14
Molar Refractivity	35.45

Pubchem ID	340
InChI Key	PGSWEKYNAOWQDF-UHFFFAOYSA-N
MDL Number	MFCD00016435

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	0
Topological Polar Surface Area	40.46 Å²
Heavy Atom Count	9
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.14
Log Po/w (iLOGP)	0.98
Log Po/w (XLOGP3)	1.82
Log Po/w (WLOGP)	1.41
Log Po/w (MLOGP)	1.15
Log Po/w (SILICOS-IT)	1.35
Consensus Log Po/w	1.34
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-5.77 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	1.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.0

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