Benzene-1,2,3-triamine

Introduction

CAS No. :	608-32-2	MDL No. :	MFCD01326518
Formula :	C6H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUOKPLVTMFHRJE-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	69099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	3.0
Molar Refractivity :	39.66
TPSA :	78.06 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.37
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	21.3 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	28.2 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	6.54 mg/ml ; 0.0531 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	9
Precautionary Statements:	P301+P310-P331-P405	UN#:	3077
Hazard Statements:	H304-H410	Packing Group:	Ⅲ
GHS Pictogram:

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