3,4,5-Trichloroaniline

Introduction

CAS No. :	634-91-3	MDL No. :	MFCD00007769
Formula :	C6H4Cl3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOGYQVITULCUGU-UHFFFAOYSA-N
M.W :	196.46	Pubchem ID :	12469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.88
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0501 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0563 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0253 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301+H311+H331-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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