1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine hydrochloride

Introduction

CAS No. :	733757-93-2	MDL No. :	MFCD11110674
Formula :	C8H11ClF3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEOBWUWAIBQXOC-UHFFFAOYSA-N
M.W :	241.64	Pubchem ID :	90476296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.8
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.974 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	5.79 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.649 mg/ml ; 0.00269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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