Methyl 3-cyano-4-hydroxybenzoate

Introduction

CAS No. :	156001-68-2	MDL No. :	MFCD13248596
Formula :	C9H7NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AHPCEMBOTQXADD-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	11769089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.46
TPSA :	70.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.09 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.293 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.85 mg/ml ; 0.0104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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