2-(Chloromethyl)-3,5-dimethyl-4-nitropyridine

Introduction

CAS No. :	153476-68-7	MDL No. :	MFCD11110660
Formula :	C8H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZDCRETVAXMALU-UHFFFAOYSA-N
M.W :	200.62	Pubchem ID :	11217896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.75
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.718 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.416 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.125 mg/ml ; 0.000622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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