H-Ser(PO3H2)-OH

Introduction

CAS No. :	407-41-0	MDL No. :	MFCD00065935
Formula :	C3H8NO6P	Boiling Point :	-
Linear Structure Formula :	H2PO4CH2CHNH2CO2H	InChI Key :	BZQFBWGGLXLEPQ-REOHCLBHSA-N
M.W :	185.07	Pubchem ID :	68841
Synonyms :	O-Phospho-L-serine;L-Serine O-phosphate;Phosphoserine;Plasmenylserine;Dexfosfoserine;L-SOP	Chemical Name :	H-Ser(PO3H2)-OH

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	33.09
TPSA :	139.89 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.76
Log Po/w (XLOGP3) :	-4.51
Log Po/w (WLOGP) :	-1.49
Log Po/w (MLOGP) :	-4.84
Log Po/w (SILICOS-IT) :	-1.89
Consensus Log Po/w :	-2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	2.12
Solubility :	24300.0 mg/ml ; 131.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.19
Solubility :	28700.0 mg/ml ; 155.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.04
Solubility :	20400.0 mg/ml ; 110.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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