Allylisopropylacetylurea

Introduction

CAS No. :	528-92-7	MDL No. :	MFCD00210239
Formula :	C9H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSUUMAWCGDNLFK-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	10715
Synonyms :	ALLYLISOPROPYLACETYLUREA;Apronalide;Allylisopropylacetylurea, Apronal, Apronalide, Isodormid, Sedormid;Allylisopropylacetylcarbamide	Chemical Name :	Allylisopropylacetylurea

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.2
TPSA :	72.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.0 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-2.84
Solubility :	0.265 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	11.8 mg/ml ; 0.0641 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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