(R)-1-(2-Bromophenyl)-3-(1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)urea

Introduction

CAS No. :	501951-42-4	MDL No. :	MFCD13152399
Formula :	C17H16BrF3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYILLRHXRVTRSH-GFCCVEGCSA-N
M.W :	429.23	Pubchem ID :	9910486
Synonyms :		Chemical Name :	(R)-1-(2-Bromophenyl)-3-(1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)urea

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.61
TPSA :	57.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00638 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.00905 mg/ml ; 0.0000211 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000155 mg/ml ; 0.000000361 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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