2-Chloro-1-methoxy-3-nitrobenzene

Introduction

CAS No. :	3970-39-6	MDL No. :	MFCD11035883
Formula :	C7H6ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XVBAPYDWAVGVGW-UHFFFAOYSA-N
M.W :	187.58	Pubchem ID :	12411827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.77
TPSA :	55.05 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.24 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.05 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.561 mg/ml ; 0.00299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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