7-Mercapto-4-methyl-2H-chromen-2-one

Introduction

CAS No. :	137215-27-1	MDL No. :	MFCD00467591
Formula :	C10H8O2S	Boiling Point :	-
Linear Structure Formula :	HSC6H3OC(O)CHC(CH3)	InChI Key :	BYDNGJQDDNBAHI-UHFFFAOYSA-N
M.W :	192.23	Pubchem ID :	4690818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.7
TPSA :	69.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.146 mg/ml ; 0.00076 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0606 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0149 mg/ml ; 0.0000773 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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