170230-87-2|4-Amino-3-ethylbenzonitrile

Introduction

CAS No. :	170230-87-2	MDL No. :	MFCD00041431
Formula :	C9H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOHLABDNVQLZIA-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	2735330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.33
TPSA :	49.81 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	0.938 mg/ml ; 0.00641 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.551 mg/ml ; 0.00377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.187 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P330-P361-P363-P501	UN#:	3439
Hazard Statements:	H302+H332-H311	Packing Group:	Ⅲ
GHS Pictogram:

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