7-Chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine

Introduction

CAS No. :	57756-37-3	MDL No. :	MFCD07369930
Formula :	C9H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZKODBURRKASTJ-UHFFFAOYSA-N
M.W :	182.65	Pubchem ID :	21853965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.07
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.726 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	2.9 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0207 mg/ml ; 0.000113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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