tert-Butyl furan-3-ylcarbamate

Introduction

CAS No. :	56267-48-2	MDL No. :	MFCD09839085
Formula :	C9H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBFLPNJYWRKWFT-UHFFFAOYSA-N
M.W :	183.20	Pubchem ID :	12207186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.95
TPSA :	51.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.95 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.24
Solubility :	1.05 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.502 mg/ml ; 0.00274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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

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