tert-Butyl (2-oxopiperidin-3-yl)carbamate

Introduction

CAS No. :	99780-98-0	MDL No. :	MFCD13190662
Formula :	C10H18N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SSBSATYPIISWFD-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	21260262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.5
TPSA :	67.43 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	8.37 mg/ml ; 0.039 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	3.42 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.48 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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