3,3,3-Tris(4-chlorophenyl)propionic acid

Introduction

CAS No. :	2168-06-1	MDL No. :	MFCD00010264
Formula :	C21H15Cl3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHIVWYJOCNGZRI-UHFFFAOYSA-N
M.W :	405.70	Pubchem ID :	75107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.68
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	6.69
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	6.04
Log Po/w (SILICOS-IT) :	6.58
Consensus Log Po/w :	5.8

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.0000718 mg/ml ; 0.000000177 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.28
Solubility :	0.0000215 mg/ml ; 0.0000000529 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.02
Solubility :	0.000000385 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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