(3aR,4R,6S,6aS)-Methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclop

Introduction

CAS No. :	229613-93-8	MDL No. :	MFCD18206350
Formula :	C18H30N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYUYCGDXMIJIAZ-KYEXWDHISA-N
M.W :	354.44	Pubchem ID :	10522092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.31
TPSA :	86.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.24 mg/ml ; 0.000676 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0221 mg/ml ; 0.0000624 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.346 mg/ml ; 0.000977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.01

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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