Boc-Hyp-OL

Introduction

CAS No. :	61478-26-0	MDL No. :	MFCD02094386
Formula :	C10H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFJNFQNQLMGUTQ-JGVFFNPUSA-N
M.W :	217.26	Pubchem ID :	11275979
Synonyms :		Chemical Name :	Boc-Hyp-OL

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.92
TPSA :	70.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	25.6 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	20.2 mg/ml ; 0.093 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	205.0 mg/ml ; 0.942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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