3-Chloro-4-trifluoromethoxyphenol

Introduction

CAS No. :	1000339-94-5	MDL No. :	MFCD04972754
Formula :	C7H4ClF3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZDKAPCMMTRJKTR-UHFFFAOYSA-N
M.W :	212.55	Pubchem ID :	40427108
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.16
TPSA :	29.46 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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0514 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0284 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.18 mg/ml ; 0.000847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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