4-Cyano-4-((phenylcarbonothioyl)thio)pentanoic acid

Introduction

CAS No. :	201611-92-9	MDL No. :	MFCD10698690
Formula :	C13H13NO2S2	Boiling Point :	-
Linear Structure Formula :	C6H5CS2C2H3CNC2H4CO2H	InChI Key :	YNKQCPNHMVAWHN-UHFFFAOYSA-N
M.W :	279.38	Pubchem ID :	9921763
Synonyms :		Chemical Name :	4-Cyano-4-((phenylcarbonothioyl)thio)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.19
TPSA :	118.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.187 mg/ml ; 0.00067 mol/l
Class :	Soluble
Log S (Ali) :	-4.92
Solubility :	0.00333 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.121 mg/ml ; 0.000434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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