52805-46-6|3-Hydroxy-4-methoxybenzonitrile

Introduction

CAS No. :	52805-46-6	MDL No. :	MFCD02258854
Formula :	C8H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASQHIJLQYYFUDN-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	4912822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.67
TPSA :	53.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	1.98 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (Ali) :	-1.95
Solubility :	1.69 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.43 mg/ml ; 0.00962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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