1-Benzylpyrrolidine-3-carbonitrile

Introduction

CAS No. :	10603-52-8	MDL No. :	MFCD05662780
Formula :	C12H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYCQUUNQHVAFSM-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	4674579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.89
TPSA :	27.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	1.83

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 :	1.19 mg/ml ; 0.00639 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	3.02 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.147 mg/ml ; 0.000787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	3439
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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