1,3-Dichloro-5-(trifluoromethyl)benzene

Introduction

CAS No. :	54773-20-5	MDL No. :	MFCD00203929
Formula :	C7H3Cl2F3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCMPDUPKYRRIIP-UHFFFAOYSA-N
M.W :	215.00	Pubchem ID :	35361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0103 mg/ml ; 0.0000481 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0126 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00645 mg/ml ; 0.00003 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P201-P261-P280-P310-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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