Fmoc-isoleucinol

Introduction

CAS No. :	133565-46-5	MDL No. :	MFCD00235930
Formula :	C21H25NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMPMFRNXDNCNRH-VBKZILBWSA-N
M.W :	339.43	Pubchem ID :	51340617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.98
TPSA :	58.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.37
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0144 mg/ml ; 0.0000423 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00291 mg/ml ; 0.00000858 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000227 mg/ml ; 0.000000668 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.12

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

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