3-(Aminomethyl)benzoic acid hydrochloride

Introduction

CAS No. :	876-03-9	MDL No. :	MFCD03791117
Formula :	C8H10ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJCCOASSOPUHEN-UHFFFAOYSA-N
M.W :	187.62	Pubchem ID :	16218772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.04
TPSA :	63.32 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.94
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	42.1 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	233.0 mg/ml ; 1.24 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.98 mg/ml ; 0.0159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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