2-Cyano-N-(3-phenylpropyl)acetamide

Introduction

CAS No. :	133550-33-1	MDL No. :	MFCD01337872
Formula :	C12H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKWBOZPKWLHXMR-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	4295697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.19
TPSA :	52.89 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.64 mg/ml ; 0.00813 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.689 mg/ml ; 0.00341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0158 mg/ml ; 0.000078 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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