5-Amino-2-(piperidin-1-yl)benzonitrile

Introduction

CAS No. :	34595-33-0	MDL No. :	MFCD14617260
Formula :	C12H15N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLQIHUYICPOCGI-UHFFFAOYSA-N
M.W :	201.27	Pubchem ID :	10845751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.01
TPSA :	53.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.589 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.432 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.282 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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