tert-Butyl ((1S,3S)-1-((2S,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl)-3-(4-methoxy-3-(3-methoxypropo

Introduction

CAS No. :	866030-35-5	MDL No. :	MFCD20526612
Formula :	C30H49NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYUJPKOZIGBPOO-IGRGDXOOSA-N
M.W :	535.71	Pubchem ID :	11649505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	17
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	150.11
TPSA :	92.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.93
Log Po/w (XLOGP3) :	6.43
Log Po/w (WLOGP) :	5.8
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	6.33
Consensus Log Po/w :	5.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.21
Solubility :	0.000332 mg/ml ; 0.000000621 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.16
Solubility :	0.00000369 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000364 mg/ml ; 0.0000000679 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.59

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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