115279-73-7|1-(4-Aminophenyl)cyclopentanecarbonitrile

Introduction

CAS No. :	115279-73-7	MDL No. :	MFCD00807534
Formula :	C12H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	186.25	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	57.37
TPSA :	49.81 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.365 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.184 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0586 mg/ml ; 0.000315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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