167216-17-3 (R)-tert-Butyl (4-hydroxybutan-2-yl)carbamate

Introduction

CAS No. :	167216-17-3	MDL No. :	MFCD18831346
Formula :	C9H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JSZOAOLSEKSNTD-SSDOTTSWSA-N
M.W :	189.25	Pubchem ID :	29928104
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	10.3 mg/ml ; 0.0542 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.67 mg/ml ; 0.0141 mol/l
Class :	Very 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 :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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