876-08-4|4-(Chloromethyl)benzoyl chloride

Introduction

CAS No. :	876-08-4	MDL No. :	MFCD00053224
Formula :	C8H6Cl2O	Boiling Point :	-
Linear Structure Formula :	ClCH2C6H4C(O)Cl	InChI Key :	RCOVTJVRTZGSBP-UHFFFAOYSA-N
M.W :	189.04	Pubchem ID :	70136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.39
TPSA :	17.07 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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.11 mg/ml ; 0.00058 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.141 mg/ml ; 0.000747 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0196 mg/ml ; 0.000104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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