2,3,6-Trichloroaniline

Introduction

CAS No. :	88963-39-7	MDL No. :	MFCD02683886
Formula :	C6H4Cl3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJMMPUVJZQBMEM-UHFFFAOYSA-N
M.W :	196.46	Pubchem ID :	184908
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) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0297 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0238 mg/ml ; 0.000121 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 :	2.0
Synthetic accessibility :	1.5

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

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