3,5-Bis(trifluoromethyl)chlorobenzene

Introduction

CAS No. :	328-72-3	MDL No. :	MFCD01861848
Formula :	C8H3ClF6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXMBWPJFVUPOFO-UHFFFAOYSA-N
M.W :	248.55	Pubchem ID :	2769405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.46
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	6.68
Log Po/w (MLOGP) :	4.94
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	4.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00597 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00603 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00401 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅲ
GHS Pictogram:

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