1-(Tetrahydro-2H-pyran-2-yl)-5-(trifluoromethyl)-1H-indazol-4-amine

Introduction

CAS No. :	2044703-06-0	MDL No. :	MFCD30543733
Formula :	C13H14F3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWVPZBHZEXXTDN-UHFFFAOYSA-N
M.W :	285.27	Pubchem ID :	127256266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.6
TPSA :	53.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.111 mg/ml ; 0.000389 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.143 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0888 mg/ml ; 0.000311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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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