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

Introduction

CAS No. :	871726-74-8	MDL No. :	MFCD07698574
Formula :	C6H11Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZOZTKOTDSKTMV-UHFFFAOYSA-N
M.W :	196.08	Pubchem ID :	45790010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.86
TPSA :	40.71 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 :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.28 mg/ml ; 0.00652 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	3.79 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.67 mg/ml ; 0.00849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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