2,6-Dichloro-3,5-dimethoxyaniline

Introduction

CAS No. :	872509-56-3	MDL No. :	MFCD21648506
Formula :	C8H9Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCQFHEIDCMPNAN-UHFFFAOYSA-N
M.W :	222.07	Pubchem ID :	59486253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.85
TPSA :	44.48 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.163 mg/ml ; 0.000735 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.112 mg/ml ; 0.000504 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0651 mg/ml ; 0.000293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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