5-(Difluoromethoxy)-1H-benzo[d]imidazole-2-thiol

Introduction

CAS No. :	97963-62-7	MDL No. :	MFCD00467504
Formula :	C8H6F2N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJMVPNAZPFZXCP-UHFFFAOYSA-N
M.W :	216.21	Pubchem ID :	5064774
Synonyms :		Chemical Name :	5-(Difluoromethoxy)-1H-benzo[d]imidazole-2-thiol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.94
TPSA :	76.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.214 mg/ml ; 0.000989 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0542 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.091 mg/ml ; 0.000421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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