1-Methylpiperidine-4-carbonitrile

Introduction

CAS No. :	20691-92-3	MDL No. :	MFCD06658487
Formula :	C7H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNAKTMSXYZOSTP-UHFFFAOYSA-N
M.W :	124.18	Pubchem ID :	11789206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.21
TPSA :	27.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	15.2 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	30.0 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	19.5 mg/ml ; 0.157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	3276
Hazard Statements:	H301+H311+H331-H315-H319-H335-H373	Packing Group:	Ⅲ
GHS Pictogram:

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