874-90-8|4-Methoxybenzonitrile

Introduction

CAS No. :	874-90-8	MDL No. :	MFCD00001818
Formula :	C8H7NO	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4(CN)	InChI Key :	XDJAAZYHCCRJOK-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	70129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.65
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.02 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.31 mg/ml ; 0.0098 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.353 mg/ml ; 0.00265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

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

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