214470-57-2|Methyl 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzoate

Introduction

CAS No. :	214470-57-2	MDL No. :	MFCD09833958
Formula :	C12H14ClNO6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMBVDMOFTQTPPF-UHFFFAOYSA-N
M.W :	303.70	Pubchem ID :	23032992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.94
TPSA :	90.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.314 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0279 mg/ml ; 0.0000918 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0876 mg/ml ; 0.000288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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