2-(Ethoxycarbonyl)phenylisocyanate

Introduction

CAS No. :	76393-16-3	MDL No. :	MFCD00013849
Formula :	C10H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXVGHXDQGUPUKY-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	522616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.31
TPSA :	55.73 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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0995 mg/ml ; 0.000521 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.00847 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.255 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2206
Hazard Statements:	H302-H315-H319-H331-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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