tert-Butyl 4-(1H-indazol-3-yl)-5,6-dihydropyridine-1(2H)-carboxylate

Introduction

CAS No. :	2288708-62-1	MDL No. :	MFCD31699518
Formula :	C17H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWPUCSFRVLGMBM-UHFFFAOYSA-N
M.W :	299.37	Pubchem ID :	134691930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.41
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.05
TPSA :	58.22 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.118 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0896 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0159 mg/ml ; 0.0000531 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.36

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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