4-Acetylphenylisocyanate

Introduction

CAS No. :	49647-20-3	MDL No. :	MFCD00013879
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOZSVHZOUDIZMF-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	99452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.42
TPSA :	46.5 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.409 mg/ml ; 0.00254 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.151 mg/ml ; 0.000936 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.311 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P284-P302+P352-P342+P311-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P405	UN#:	2206
Hazard Statements:	H301+H331-H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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