23056-39-5|2-Chloro-4-methyl-3-nitropyridine

Introduction

CAS No. :	23056-39-5	MDL No. :	MFCD00012347
Formula :	C6H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHARVUVBTAAPLA-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	345363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.03
TPSA :	58.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.529 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.233 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.679 mg/ml ; 0.00394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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