tert-Butyl (3-acetylphenyl)carbamate

Introduction

CAS No. :	79537-70-5	MDL No. :	MFCD09953028
Formula :	C13H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UBLMWQYLVOVZMT-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	11172389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.88
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.314 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0888 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0478 mg/ml ; 0.000203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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