(R)-2-((tert-Butoxycarbonyl)amino)-3-(tritylthio)propanoic acid

Introduction

CAS No. :	21947-98-8	MDL No. :	MFCD00038251
Formula :	C27H29NO4S	Boiling Point :	-
Linear Structure Formula :	SC3H6NO2C(C6H5)3C5H8O2	InChI Key :	JDTOWOURWBDELG-QHCPKHFHSA-N
M.W :	463.59	Pubchem ID :	11167161
Synonyms :		Chemical Name :	(R)-2-((tert-Butoxycarbonyl)amino)-3-(tritylthio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.6
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	5.88
Log Po/w (WLOGP) :	5.58
Log Po/w (MLOGP) :	4.43
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	4.91

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.000371 mg/ml ; 0.000000801 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.77
Solubility :	0.00000783 mg/ml ; 0.0000000169 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.23
Solubility :	0.00000273 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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