Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate

Introduction

CAS No. :	78755-81-4	MDL No. :	MFCD00242764
Formula :	C15H14FN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFBIFZUFASYYRE-UHFFFAOYSA-N
M.W :	303.29	Pubchem ID :	3373
Synonyms :	Ro 15-1788;Ro 1722;Flumazenil, Flumazepil, Anexate, Romazicon, Lanexat, Ro 15-1788, Ro 15 1788, Ro 151788;Ro 41-8157	Chemical Name :	Ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.47
TPSA :	64.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.911 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	3.47 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0439 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

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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