2-Allyl-6-(((1-propyl-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol

Introduction

CAS No. :	692269-09-3	MDL No. :	MFCD03683082
Formula :	C20H23N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFHWEWJDCFGRBO-UHFFFAOYSA-N
M.W :	321.42	Pubchem ID :	889692
Synonyms :		Chemical Name :	2-Allyl-6-(((1-propyl-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.53
TPSA :	50.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00453 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000858 mg/ml ; 0.00000267 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.0000993 mg/ml ; 0.000000309 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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