1283095-48-6 tert-Butyl 4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-carboxylate

Introduction

CAS No. :	1283095-48-6	MDL No. :	MFCD22372746
Formula :	C16H23NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFDITPFMGGLVMB-UHFFFAOYSA-N
M.W :	309.42	Pubchem ID :	52951550
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.58
TPSA :	67.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.14 mg/ml ; 0.000454 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0769 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0862 mg/ml ; 0.000279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.74

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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