Boc-HomoSer(Bzl)-OH

Introduction

CAS No. :	59408-74-1	MDL No. :	MFCD00270497
Formula :	C16H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFDXPGUBDAKLDM-ZDUSSCGKSA-N
M.W :	309.36	Pubchem ID :	15058464
Synonyms :		Chemical Name :	Boc-HomoSer(Bzl)-OH

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.04
TPSA :	84.86 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.585 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0649 mg/ml ; 0.00021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0603 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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