4-(Ethylamino)benzonitrile

Introduction

CAS No. :	4714-63-0	MDL No. :	MFCD11135503
Formula :	C9H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDEKOWFEFINMCS-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	23293093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.27
TPSA :	35.82 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.28 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.41 mg/ml ; 0.00965 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0724 mg/ml ; 0.000495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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