tert-Butyl ((3S,4S)-1-chloro-4-methyl-2-oxohexan-3-yl)carbamate

Introduction

CAS No. :	161805-78-3	MDL No. :	N/A
Formula :	C12H22ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBYKMTUAOVCQGA-WPRPVWTQSA-N
M.W :	263.76	Pubchem ID :	10106831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.31
TPSA :	55.4 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.367 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0365 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.219 mg/ml ; 0.000832 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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