661489-23-2|(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile hydrochloride

Introduction

CAS No. :	661489-23-2	MDL No. :	MFCD18711816
Formula :	C11H13ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHBOHGCHPDMVOD-BJILWQEISA-N
M.W :	208.69	Pubchem ID :	68291229
Synonyms :		Chemical Name :	(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.39
TPSA :	49.81 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 :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.124 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0492 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.217 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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