1-Methylurea

Introduction

CAS No. :	598-50-5	MDL No. :	MFCD00007950
Formula :	C2H6N2O	Boiling Point :	-
Linear Structure Formula :	NH2C(O)NHCH3	InChI Key :	XGEGHDBEHXKFPX-UHFFFAOYSA-N
M.W :	74.08	Pubchem ID :	11719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	17.83
TPSA :	55.12 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.65
Solubility :	330.0 mg/ml ; 4.45 mol/l
Class :	Highly soluble
Log S (Ali) :	0.74
Solubility :	411.0 mg/ml ; 5.55 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.23
Solubility :	124.0 mg/ml ; 1.68 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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