866084-31-3|tert-Butyl 4-(6-((6-(1-butoxyvinyl)-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d

Introduction

CAS No. :	866084-31-3	MDL No. :	MFCD18642713
Formula :	C33H45N7O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCWKOLRZBMGTNT-UHFFFAOYSA-N
M.W :	603.75	Pubchem ID :	44248250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.55
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	182.08
TPSA :	114.71 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.41
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	5.44
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	4.55

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.23
Solubility :	0.000356 mg/ml ; 0.00000059 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.18
Solubility :	0.0000399 mg/ml ; 0.0000000661 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000692 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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