(R)-2-(2-Amino-3-(tritylthio)propanamido)acetic acid

Introduction

CAS No. :	26988-61-4	MDL No. :	MFCD01724570
Formula :	C24H24N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQWAYRTZXZSUEP-NRFANRHFSA-N
M.W :	420.52	Pubchem ID :	21117270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.37
TPSA :	117.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.319 mg/ml ; 0.000759 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.137 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.37
Solubility :	0.0000181 mg/ml ; 0.000000043 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.73

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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