Boc-(2R,3S)-3-Phenylisoserine

Introduction

CAS No. :	145514-62-1	MDL No. :	MFCD02259481
Formula :	C14H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVAFCKLQJCZGAP-WDEREUQCSA-N
M.W :	281.30	Pubchem ID :	7010687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	72.5
TPSA :	95.86 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.67 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.27 mg/ml ; 0.000962 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.62 mg/ml ; 0.00574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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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