Phenyl Cyanate

Introduction

CAS No. :	1122-85-6	MDL No. :	MFCD04973644
Formula :	C7H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWHFDTWZHFRTAB-UHFFFAOYSA-N
M.W :	119.12	Pubchem ID :	70740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.68
TPSA :	33.02 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.512 mg/ml ; 0.0043 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.389 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	0.8 mg/ml ; 0.00671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P342+P311	UN#:	2810
Hazard Statements:	H317-H334-H351	Packing Group:	Ⅲ
GHS Pictogram:

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