1,3-Bis(2-hydroxy-5-(trifluoromethyl)phenyl)urea

Introduction

CAS No. :	448895-37-2	MDL No. :	MFCD08705418
Formula :	C15H10F6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJFVQMRYJZHGME-UHFFFAOYSA-N
M.W :	380.24	Pubchem ID :	10177784
Synonyms :		Chemical Name :	1,3-Bis(2-hydroxy-5-(trifluoromethyl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	79.21
TPSA :	81.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	6.7
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0161 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00439 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.53
Solubility :	0.00113 mg/ml ; 0.00000296 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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