3-(3-(2-(Piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole hydrochloride

Introduction

CAS No. :	1438391-30-0	MDL No. :	MFCD21364765
Formula :	C22H25ClN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIBVXKYKWOUGAO-UHFFFAOYSA-N
M.W :	424.93	Pubchem ID :	66576998
Synonyms :	CC-401 Hydrochloride	Chemical Name :	3-(3-(2-(Piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	123.9
TPSA :	82.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00144 mg/ml ; 0.00000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000369 mg/ml ; 0.000000867 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.62
Solubility :	0.0000103 mg/ml ; 0.0000000242 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.09

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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