4-Morpholinobenzonitrile

Introduction

CAS No. :	10282-31-2	MDL No. :	MFCD00100115
Formula :	C11H12N2O	Boiling Point :	-
Linear Structure Formula :	C6H4CNNO(CH2)4	InChI Key :	ZSCUWVQXQDCSRV-UHFFFAOYSA-N
M.W :	188.23	Pubchem ID :	394808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.88
TPSA :	36.26 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.17 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	6.94 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.401 mg/ml ; 0.00213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3439
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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