30374-01-7 6-Methylheptyl 3-mercaptopropanoate

Introduction

CAS No. :	30374-01-7	MDL No. :	MFCD00046846
Formula :	C11H22O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHUWXKIPGGZNJW-UHFFFAOYSA-N
M.W :	218.36	Pubchem ID :	104386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.2
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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.357 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.00661 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.0989 mg/ml ; 0.000453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P273-P280-P301+P312+P330-P308+P313-P391-P405-P501	UN#:	3082
Hazard Statements:	H302-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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