3-(Tritylthio)propanoic acid

Introduction

CAS No. :	27144-18-9	MDL No. :	MFCD00237291
Formula :	C22H20O2S	Boiling Point :	-
Linear Structure Formula :	(C6H5)3CSCH2CH2CO2H	InChI Key :	AECGEIVNZGQBJT-UHFFFAOYSA-N
M.W :	348.46	Pubchem ID :	262767
Synonyms :		Chemical Name :	3-(Tritylthio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.05
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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	5.08
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00195 mg/ml ; 0.00000559 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.11
Solubility :	0.000273 mg/ml ; 0.000000783 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.74
Solubility :	0.00000641 mg/ml ; 0.0000000184 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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