N-(4-(4-Isopropoxybenzyl)phenyl)-4,5-dihydro-1H-imidazol-2-amine

Introduction

CAS No. :	221529-58-4	MDL No. :	MFCD08062147
Formula :	C19H23N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYYRMJMXXLJZAB-UHFFFAOYSA-N
M.W :	309.41	Pubchem ID :	9839644
Synonyms :	CAY10441	Chemical Name :	N-(4-(4-Isopropoxybenzyl)phenyl)-4,5-dihydro-1H-imidazol-2-amine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.53
TPSA :	45.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	3.18
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0294 mg/ml ; 0.0000949 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0172 mg/ml ; 0.0000555 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.83
Solubility :	0.0000453 mg/ml ; 0.000000147 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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