1-Naphthylisocyanate

Introduction

CAS No. :	86-84-0	MDL No. :	MFCD00003881
Formula :	C11H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BDQNKCYCTYYMAA-UHFFFAOYSA-N
M.W :	169.18	Pubchem ID :	66589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.73
TPSA :	29.43 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) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0302 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0151 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0147 mg/ml ; 0.0000871 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P342+P311	UN#:	2206
Hazard Statements:	H302+H312+H332-H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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