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

Introduction

CAS No. :	82010-31-9	MDL No. :	MFCD00076950
Formula :	C11H23NO3	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONHCHCH2CH(CH3)2CH2OH	InChI Key :	LQTMEOSBXTVYRM-VIFPVBQESA-N
M.W :	217.31	Pubchem ID :	7018766
Synonyms :	Boc-Leucinol	Chemical Name :	(S)-tert-Butyl (1-hydroxy-4-methylpentan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.67
TPSA :	58.56 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.25 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-2.86
Solubility :	0.302 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.47 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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

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