H-Ser(Bzl)-OH

Introduction

CAS No. :	4726-96-9	MDL No. :	MFCD00065937
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2OCH2C6H5)CO2H	InChI Key :	IDGQXGPQOGUGIX-VIFPVBQESA-N
M.W :	195.22	Pubchem ID :	78457
Synonyms :	H-Ser(Bzl)-OH

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.39
TPSA :	72.55 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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	-0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	72.1 mg/ml ; 0.369 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	163.0 mg/ml ; 0.835 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.89 mg/ml ; 0.00968 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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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