3-(Piperidin-4-yl)benzo[d][1,2,3]triazin-4(3H)-one hydrochloride

Introduction

CAS No. :	1956355-38-6	MDL No. :	MFCD28369436
Formula :	C12H15ClN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XLLOVDWZLROBPV-UHFFFAOYSA-N
M.W :	266.73	Pubchem ID :	86346459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.86
TPSA :	59.81 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.297 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.606 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.149 mg/ml ; 0.000557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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

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