2-(Tritylthio)acetic acid

Introduction

CAS No. :	34914-36-8	MDL No. :	MFCD00386069
Formula :	C21H18O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RYRPHZROJNDXEV-UHFFFAOYSA-N
M.W :	334.43	Pubchem ID :	4245306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.24
TPSA :	62.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	4.59
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00164 mg/ml ; 0.00000489 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000211 mg/ml ; 0.000000632 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000153 mg/ml ; 0.0000000458 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:
GHS Pictogram:

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