Methyl 4-cyanobenzoate

Introduction

CAS No. :	1129-35-7	MDL No. :	MFCD00001823
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	C6H4(CO2CH3)(CN)	InChI Key :	KKZMIDYKRKGJHG-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	70791
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.44
TPSA :	50.09 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.07 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.614 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.455 mg/ml ; 0.00282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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