4-Chloro-2-methoxy-6-nitroaniline

Introduction

CAS No. :	859877-49-9	MDL No. :	MFCD28405560
Formula :	C7H7ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQNYHIKKJRBLTG-UHFFFAOYSA-N
M.W :	202.60	Pubchem ID :	59644362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.17
TPSA :	81.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.4 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0561 mg/ml ; 0.000277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.37 mg/ml ; 0.00678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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