2-Heptyl-1H-benzo[d]imidazole

Introduction

CAS No. :	5851-49-0	MDL No. :	MFCD00459384
Formula :	C14H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJRKURJUHLRUPD-UHFFFAOYSA-N
M.W :	216.32	Pubchem ID :	583476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.9
TPSA :	28.68 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 :	No
Log Kp (skin permeation) :	-4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.0121 mg/ml ; 0.0000562 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.18
Solubility :	0.00144 mg/ml ; 0.00000667 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.000399 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

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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