Z-Ile-OH.DCHA

Introduction

CAS No. :	26699-00-3	MDL No. :	MFCD00043243
Formula :	C26H42N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	446.62	Pubchem ID :	-
Synonyms :		Chemical Name :	Z-Ile-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.69
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.99
TPSA :	95.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.81
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0129 mg/ml ; 0.0000289 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.00116 mg/ml ; 0.0000026 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.285 mg/ml ; 0.000638 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.41

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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