Boc-L-isoleucine hemihydrate

Introduction

CAS No. :	204138-23-8	MDL No. :	MFCD00672705
Formula :	C22H44N2O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYGJSARLXBZKTA-AQHOMMPKSA-N
M.W :	480.59	Pubchem ID :	45072434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	14
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	125.6
TPSA :	160.49 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	2.86

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0179 mg/ml ; 0.0000373 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.09
Solubility :	0.0000388 mg/ml ; 0.0000000807 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	15.6 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.91

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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