3-(1H-Pyrrol-1-yl)propanenitrile

Introduction

CAS No. :	43036-06-2	MDL No. :	MFCD00003092
Formula :	C7H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IYOLJLGYJMJLSU-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	96527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.06
TPSA :	28.72 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	10.8 mg/ml ; 0.0898 mol/l
Class :	Very soluble
Log S (Ali) :	-0.46
Solubility :	42.1 mg/ml ; 0.351 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	2.83 mg/ml ; 0.0236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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