1-Chloro-2,4-dimethyl-5-nitrobenzene

Introduction

CAS No. :	69383-68-2	MDL No. :	MFCD00547853
Formula :	C8H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDWXDUNLFIGCAL-UHFFFAOYSA-N
M.W :	185.61	Pubchem ID :	3456522
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.21
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.103 mg/ml ; 0.000557 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0337 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.125 mg/ml ; 0.000676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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