4,5-Dimethoxy-2-nitrobenzyl carbonochloridate

Introduction

CAS No. :	42855-00-5	MDL No. :	MFCD00143507
Formula :	C10H10ClNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWWPKIOWBQFXEE-UHFFFAOYSA-N
M.W :	275.64	Pubchem ID :	3084878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.49
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.319 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0285 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.499 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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