3,5-Bis(aminomethyl)benzoic acid dihydrochloride

Introduction

CAS No. :	185963-32-0	MDL No. :	MFCD28144945
Formula :	C9H14Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKJBHQXEYLPXTQ-UHFFFAOYSA-N
M.W :	253.13	Pubchem ID :	86280425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.68
TPSA :	89.34 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) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.51
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	70.3 mg/ml ; 0.278 mol/l
Class :	Very soluble
Log S (Ali) :	0.14
Solubility :	349.0 mg/ml ; 1.38 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.48 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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