tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate

Introduction

CAS No. :	733757-89-6	MDL No. :	MFCD11044974
Formula :	C12H16F3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMKZXGSZQPUXKJ-UHFFFAOYSA-N
M.W :	291.27	Pubchem ID :	50992799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.77
TPSA :	58.22 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.509 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.536 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.192 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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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