(S)-2-((tert-Butoxycarbonyl)amino)-4-(tritylthio)butanoic acid

Introduction

CAS No. :	201419-16-1	MDL No. :	MFCD00672309
Formula :	C28H31NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBAYCOKLWMVUSV-DEOSSOPVSA-N
M.W :	477.62	Pubchem ID :	46737361
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-4-(tritylthio)butanoic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.4
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	6.24
Log Po/w (WLOGP) :	5.97
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	5.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.33
Solubility :	0.000222 mg/ml ; 0.000000465 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.15
Solubility :	0.00000341 mg/ml ; 0.0000000072 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.62
Solubility :	0.00000115 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.45

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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