3-Mercapto-3-methylbutyl formate

Introduction

CAS No. :	50746-10-6	MDL No. :	MFCD08457872
Formula :	C6H12O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTAPYUYITKYXJB-UHFFFAOYSA-N
M.W :	148.22	Pubchem ID :	526487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.6
TPSA :	65.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	6.31 mg/ml ; 0.0426 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.646 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	7.57 mg/ml ; 0.0511 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	3334
Hazard Statements:	H315-H319-H413-H372	Packing Group:	Ⅲ
GHS Pictogram:

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