(S)-tert-Butyl (1-hydroxybutan-2-yl)carbamate

Introduction

CAS No. :	150736-72-4	MDL No. :	MFCD04974275
Formula :	C9H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQRGWGOFPUXNOV-ZETCQYMHSA-N
M.W :	189.25	Pubchem ID :	11263954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.05
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.28

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 :	8.01 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.78 mg/ml ; 0.00941 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.93 mg/ml ; 0.0313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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