187223-15-0 Fmoc-Hyp(Bom)-OH

Introduction

CAS No. :	187223-15-0	MDL No. :	MFCD07366898
Formula :	C28H33N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PFVAFJSUWCTINJ-HXOBKFHXSA-N
M.W :	539.58	Pubchem ID :	11827646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	14
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	144.13
TPSA :	143.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.85

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.0111 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.19
Solubility :	0.000351 mg/ml ; 0.000000651 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.00111 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.22

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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