1-Propyl-1H-imidazole

Introduction

CAS No. :	35203-44-2	MDL No. :	MFCD00060494
Formula :	C6H10N2	Boiling Point :	No data available
Linear Structure Formula :	C3H3N2CH2CH2CH3	InChI Key :	IYVYLVCVXXCYRI-UHFFFAOYSA-N
M.W :	110.16	Pubchem ID :	118785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.1
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	4.63 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	18.0 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	3.16 mg/ml ; 0.0286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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