1-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine dihydrochloride

Introduction

CAS No. :	1228878-69-0	MDL No. :	MFCD09028172
Formula :	C7H13Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HJIOKUDPUDYTLF-UHFFFAOYSA-N
M.W :	210.10	Pubchem ID :	70701198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.76
TPSA :	29.85 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.18 mg/ml ; 0.00561 mol/l
Class :	Soluble
Log S (Ali) :	-1.5
Solubility :	6.71 mg/ml ; 0.0319 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	4.71 mg/ml ; 0.0224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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