1-(3-(1H-Imidazol-1-yl)propyl)-3-(3,4-dimethoxyphenyl)thiourea

Introduction

CAS No. :	790663-33-1	MDL No. :	MFCD32666996
Formula :	C15H20N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZQXMGLQANXZRP-UHFFFAOYSA-N
M.W :	320.41	Pubchem ID :	6539196
Synonyms :		Chemical Name :	1-(3-(1H-Imidazol-1-yl)propyl)-3-(3,4-dimethoxyphenyl)thiourea

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.31
TPSA :	92.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.845 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.254 mg/ml ; 0.000793 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00749 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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