(1R,2R)-2-Amino-1-(4-nitrophenyl)propane-1,3-diol

Introduction

CAS No. :	716-61-0	MDL No. :	MFCD00078126
Formula :	C9H12N2O4	Boiling Point :	-
Linear Structure Formula :	H2NCH(CH2OH)CHOHC6H4NO2	InChI Key :	OCYJXSUPZMNXEN-RKDXNWHRSA-N
M.W :	212.20	Pubchem ID :	69745
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.88
TPSA :	112.3 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-0.74
Log Po/w (SILICOS-IT) :	-1.17
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	35.9 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	12.7 mg/ml ; 0.0596 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	11.7 mg/ml ; 0.0553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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