3-Chloro-2-fluoro-5-(trifluoromethyl)phenol

Introduction

CAS No. :	261763-12-6	MDL No. :	MFCD01631514
Formula :	C7H3ClF4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKLHLYVTNGBKCI-UHFFFAOYSA-N
M.W :	214.54	Pubchem ID :	2773771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.43
TPSA :	20.23 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0763 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.114 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0525 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H302-H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine