4,5-Dihydro-1H-benzo[d][1,3]diazepin-2(3H)-one

Introduction

CAS No. :	41921-63-5	MDL No. :	MFCD12755900
Formula :	C9H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPOQPYOUJYHQND-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	13724741
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 :	53.65
TPSA :	41.13 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.45 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	6.29 mg/ml ; 0.0388 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 :	2.09

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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