2-Iodo-4-(trifluoromethyl)phenol

Introduction

CAS No. :	463976-21-8	MDL No. :	MFCD12922960
Formula :	C7H4F3IO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRDCXUYQUSFQKF-UHFFFAOYSA-N
M.W :	288.01	Pubchem ID :	11572816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.18
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0377 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.185 mg/ml ; 0.000641 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.064 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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