1,3,4,5-Tetrahydro-2H-1,5-benzodiazepin-2-one

Introduction

CAS No. :	5755-07-7	MDL No. :	MFCD00612448
Formula :	C9H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTDMZEZDXXJVMK-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	223771
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.82
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.4
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.14 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	9.45 mg/ml ; 0.0582 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.1 mg/ml ; 0.000618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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