Thiazol-5-ylmethyl ((2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl)carbamate

Introduction

CAS No. :	144164-11-4	MDL No. :	MFCD07367634
Formula :	C23H27N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBPTXDXGWDVDON-BVSLBCMMSA-N
M.W :	425.54	Pubchem ID :	11101978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.3
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	118.05
TPSA :	125.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0259 mg/ml ; 0.0000608 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000915 mg/ml ; 0.00000215 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.8
Solubility :	0.0000676 mg/ml ; 0.000000159 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.38

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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