tert-Butyl 4-(1H-indazol-3-yl)piperidine-1-carboxylate

Introduction

CAS No. :	889945-69-1	MDL No. :	N/A
Formula :	C17H23N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XVOLPXSAAZXUSP-UHFFFAOYSA-N
M.W :	301.38	Pubchem ID :	49759185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.73
TPSA :	58.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0675 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0373 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0154 mg/ml ; 0.0000509 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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