3-(4-((1-(trans-4-(tert-Butyl)cyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)prop

Introduction

CAS No. :	307983-31-9	MDL No. :	MFCD11977277
Formula :	C29H36F3N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZXMLCVDKDXRQY-UHFFFAOYSA-N
M.W :	563.61	Pubchem ID :	16100296
Synonyms :		Chemical Name :	3-(4-((1-(trans-4-(tert-Butyl)cyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	145.29
TPSA :	107.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.23
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	7.35
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	5.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.29
Solubility :	0.000287 mg/ml ; 0.00000051 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.85
Solubility :	0.00000801 mg/ml ; 0.0000000142 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.63
Solubility :	0.0000133 mg/ml ; 0.0000000236 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.35

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

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