Boc-Hyp(Bzl)-OH

Introduction

CAS No. :	54631-81-1	MDL No. :	MFCD00037325
Formula :	C17H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGIGGVANZFKXLS-KGLIPLIRSA-N
M.W :	321.37	Pubchem ID :	11860409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.74
TPSA :	76.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.321 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0983 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.535 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.68

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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