144282-37-1|tert-Butyl (S)-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

Introduction

CAS No. :	144282-37-1	MDL No. :	MFCD17214772
Formula :	C18H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCBLMUMETZZNIZ-OAHLLOKOSA-N
M.W :	302.41	Pubchem ID :	10709504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.12
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.136 mg/ml ; 0.000449 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.111 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00965 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

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

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