55750-06-6 1,3-Bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea dipropionate

Introduction

CAS No. :	55750-06-6	MDL No. :	MFCD00013161
Formula :	C25H32N6O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFGQXWSHYUHHNV-UHFFFAOYSA-N
M.W :	496.56	Pubchem ID :	9983292
Synonyms :	Imidocarb (propionate)	Chemical Name :	1,3-Bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea dipropionate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	154.16
TPSA :	164.51 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.09
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.31

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.297 mg/ml ; 0.000598 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0531 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.76
Solubility :	0.0000867 mg/ml ; 0.000000175 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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