tert-Butyl naphthalen-1-ylcarbamate

Introduction

CAS No. :	72594-62-8	MDL No. :	MFCD07127697
Formula :	C15H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCDGPDBWNRGGIX-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	4935441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.19
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0738 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.05 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00227 mg/ml ; 0.00000933 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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