3-(Aminomethyl)benzamide

Introduction

CAS No. :	102562-86-7	MDL No. :	MFCD07186292
Formula :	C8H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYHLWVJLJXARGY-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	10103327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.21
TPSA :	69.11 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) :	-10.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-4.76
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.96
Solubility :	13600.0 mg/ml ; 90.4 mol/l
Class :	Highly soluble
Log S (Ali) :	3.94
Solubility :	1300000.0 mg/ml ; 8650.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.45 mg/ml ; 0.00968 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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