38818-50-7 4-Chloro-3-nitrobenzoyl chloride

Introduction

CAS No. :	38818-50-7	MDL No. :	MFCD00035743
Formula :	C7H3Cl2NO3	Boiling Point :	-
Linear Structure Formula :	(O2N)ClC6H3COCl	InChI Key :	IWLGXPWQZDOMSB-UHFFFAOYSA-N
M.W :	220.01	Pubchem ID :	123477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.46
TPSA :	62.89 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.114 mg/ml ; 0.000519 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0245 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.238 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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