(S)-tert-Butyl (1-hydroxy-4-(methylthio)butan-2-yl)carbamate

Introduction

CAS No. :	51372-93-1	MDL No. :	MFCD00235939
Formula :	C10H21NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPIBDQMAIDPJBU-QMMMGPOBSA-N
M.W :	235.34	Pubchem ID :	10988238
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.45
TPSA :	83.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	5.87 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (Ali) :	-2.68
Solubility :	0.489 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.22 mg/ml ; 0.00944 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.15

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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