3-Methoxybenzoyl chloride

Introduction

CAS No. :	1711-05-3	MDL No. :	MFCD00000673
Formula :	C8H7ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUQIUASLAXJZIE-UHFFFAOYSA-N
M.W :	170.59	Pubchem ID :	74374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.12
TPSA :	26.3 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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.149 mg/ml ; 0.000872 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.104 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.141 mg/ml ; 0.000824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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