147770-06-7|(S)-Ethyl 2-ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)b

Introduction

CAS No. :	147770-06-7	MDL No. :	MFCD22572587
Formula :	C29H40N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FTCMVLQJMIXDSI-VWLOTQADSA-N
M.W :	480.64	Pubchem ID :	10648419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	13
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	144.57
TPSA :	67.87 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 :	Yes
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.96
Log Po/w (XLOGP3) :	5.88
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	6.09
Consensus Log Po/w :	5.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.92
Solubility :	0.000578 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.08
Solubility :	0.0000401 mg/ml ; 0.0000000835 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.18
Solubility :	0.0000032 mg/ml ; 0.0000000066 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.2

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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