2,3,4,5-Tetrahydro-1H-benzo[4,5]imidazo[1,2-d][1,4]diazepine

Introduction

CAS No. :	135875-10-4	MDL No. :	MFCD18806921
Formula :	C11H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRCKNPRYSOIYFJ-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	15054303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.18
TPSA :	29.85 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 :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.44 mg/ml ; 0.00771 mol/l
Class :	Soluble
Log S (Ali) :	-1.23
Solubility :	11.1 mg/ml ; 0.0594 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.106 mg/ml ; 0.000566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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