3-(2-(4-(o-Tolyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochlori

Introduction

CAS No. :	72822-13-0	MDL No. :	MFCD00941400
Formula :	C19H28ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIODNPFQZIHCOE-UHFFFAOYSA-N
M.W :	361.91	Pubchem ID :	6917787
Synonyms :	Dapiprazole (hydrochloride);Glamidolo Hydrochloride;Reversil Hydrochloride	Chemical Name :	3-(2-(4-(o-Tolyl)piperazin-1-yl)ethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.58
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.23
TPSA :	37.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0235 mg/ml ; 0.0000651 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.69
Solubility :	0.0732 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00872 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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