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

Introduction

CAS No. :	219921-68-3	MDL No. :	MFCD09864592
Formula :	C11H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FVSSHGNFKHGMDK-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	10750087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.2
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.07 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.951 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.503 mg/ml ; 0.00269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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

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