(S)-1-((S)-2-Cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)

Introduction

CAS No. :	873652-48-3	MDL No. :	MFCD26142660
Formula :	C25H34N6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZRFLSDVFPIXOV-LRQRDZAKSA-N
M.W :	498.64	Pubchem ID :	46940575
Synonyms :		Chemical Name :	(S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.56
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	140.35
TPSA :	144.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.0127 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.14
Solubility :	0.000365 mg/ml ; 0.000000731 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000816 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.17

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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