5-Fluoro-2-(pyridin-2-yl)-1H-benzo[d]imidazole

Introduction

CAS No. :	875468-81-8	MDL No. :	MFCD12913332
Formula :	C12H8FN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUSVDSQFCRIAEX-UHFFFAOYSA-N
M.W :	213.21	Pubchem ID :	11665659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.28
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.138 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.399 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00097 mg/ml ; 0.00000455 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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