3-((Methylamino)methyl)benzonitrile

Introduction

CAS No. :	90389-96-1	MDL No. :	MFCD09731650
Formula :	C9H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBRCDVSFCMVQSN-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	457595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.73
TPSA :	35.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-4.5
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.82
Solubility :	9590.0 mg/ml ; 65.6 mol/l
Class :	Highly soluble
Log S (Ali) :	4.37
Solubility :	3400000.0 mg/ml ; 23200.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0724 mg/ml ; 0.000495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405	UN#:	2922
Hazard Statements:	H301+H311+H331-H314	Packing Group:	Ⅱ
GHS Pictogram:

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