4-Chloro-2-methoxyaniline hydrochloride

Introduction

CAS No. :	861299-14-1	MDL No. :	MFCD06801386
Formula :	C7H9Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWGTWKFPYRUXKT-UHFFFAOYSA-N
M.W :	194.06	Pubchem ID :	46739574
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.31
TPSA :	35.25 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.17 mg/ml ; 0.000878 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.172 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.33 mg/ml ; 0.0017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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

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