((R)-3-([1,1'-Biphenyl]-4-yl)-2-(N,3,5-trimethylbenzamido)propanoyl)-L-tryptophan

Introduction

CAS No. :	169545-27-1	MDL No. :	MFCD00948945
Formula :	C36H35N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZDORQWMYRRLQV-JHOUSYSJSA-N
M.W :	573.68	Pubchem ID :	5311192
Synonyms :		Chemical Name :	((R)-3-([1,1'-Biphenyl]-4-yl)-2-(N,3,5-trimethylbenzamido)propanoyl)-L-tryptophan

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.19
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	169.35
TPSA :	102.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	5.94
Log Po/w (WLOGP) :	5.95
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	6.97
Consensus Log Po/w :	5.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.81
Solubility :	0.0000885 mg/ml ; 0.000000154 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.87
Solubility :	0.00000778 mg/ml ; 0.0000000136 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.29
Solubility :	0.0000000029 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

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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