Ethyl 2-(4-amino-3-cyanophenyl)acetate

Introduction

CAS No. :	1427715-35-2	MDL No. :	N/A
Formula :	C11H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKYVGEOYNJFFMM-UHFFFAOYSA-N
M.W :	204.23	Pubchem ID :	123558723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.23
TPSA :	76.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.32 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.268 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.197 mg/ml ; 0.000964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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