Benzyl spiro[indoline-3,4'-piperidine]-1'-carboxylate

Introduction

CAS No. :	167484-18-6	MDL No. :	MFCD11007805
Formula :	C20H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XJUPGFXGJQIYQG-UHFFFAOYSA-N
M.W :	322.40	Pubchem ID :	10914256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.12
TPSA :	41.57 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 :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0192 mg/ml ; 0.0000595 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0213 mg/ml ; 0.000066 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000306 mg/ml ; 0.000000951 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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