Methyl 2-((cyanomethyl)amino)benzoate

Introduction

CAS No. :	28354-20-3	MDL No. :	MFCD20661306
Formula :	C10H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNYPOHOEZKXXEI-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	45089231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.58
TPSA :	62.12 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.733 mg/ml ; 0.00385 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.163 mg/ml ; 0.000859 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.182 mg/ml ; 0.000957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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