2,2',4'-Trichloroacetophenone

Introduction

CAS No. :	4252-78-2	MDL No. :	MFCD00000934
Formula :	C8H5Cl3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYWPPRLJNVHPEU-UHFFFAOYSA-N
M.W :	223.48	Pubchem ID :	20250
Synonyms :		Chemical Name :	2,2',4'-Trichloroacetophenone

Physicochemical Properties

Num. heavy atoms :	12
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 :	51.45
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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0493 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0674 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00554 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3265
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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