8-Chloro-5-methyl-1-((1r,4r)-4-(pyridin-2-yloxy)cyclohexyl)-5,6-dihydro-4H-benzo[f][1,2,4]triazolo[4

Introduction

CAS No. :	1228088-30-9	MDL No. :	MFCD31706224
Formula :	C22H24ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMPZPHGHNDMRKL-UHFFFAOYSA-N
M.W :	409.91	Pubchem ID :	46200932
Synonyms :	RG7314	Chemical Name :	8-Chloro-5-methyl-1-((1r,4r)-4-(pyridin-2-yloxy)cyclohexyl)-5,6-dihydro-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.5
TPSA :	56.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00673 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0206 mg/ml ; 0.0000503 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.45
Solubility :	0.000146 mg/ml ; 0.000000356 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.54

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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