4-Chloromethylbenzophenone

Introduction

CAS No. :	42728-62-1	MDL No. :	MFCD04039476
Formula :	C14H11ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXFOBPPTJQWHRN-UHFFFAOYSA-N
M.W :	230.69	Pubchem ID :	3016376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.08
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0307 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0561 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000297 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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