tert-Butyl (2-oxopropyl)carbamate

Introduction

CAS No. :	170384-29-9	MDL No. :	MFCD10698678
Formula :	C8H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OZGMUQGCAFEQOX-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	357955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.28
TPSA :	55.4 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	16.8 mg/ml ; 0.0972 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	6.58 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.68 mg/ml ; 0.027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P273	UN#:
Hazard Statements:	H302-H412	Packing Group:
GHS Pictogram:

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