3-(Methylamino)benzoic acid hydrochloride

Introduction

CAS No. :	1194804-60-8	MDL No. :	MFCD09752165
Formula :	C8H10ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITXSCWSMUFDUOW-UHFFFAOYSA-N
M.W :	187.62	Pubchem ID :	55250935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	49.67
TPSA :	49.33 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.147 mg/ml ; 0.000783 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0412 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.21 mg/ml ; 0.00643 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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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