Chemoinformaics analysis of (3R*,4S*)-3-(2-Nitro-4- methoxyphenyl)-4-(4- hydroxyphenyl)hexane


Molecular Weight 343.379 nRot 7
Heavy Atom Molecular Weight 322.211 nRig 14
Exact Molecular Weight 343.142 nRing 2
Solubility: LogS -4.149 nHRing 0
Solubility: LogP 3.543 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 50.8427
nHD 1 BPOL 24.8373
QED 0.602
Synth 3.161
Natural Product Likeliness -0.234
NR-PPAR-gamma 0.073
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.043
HIA 0.006
CACO-2 -4.61
MDCK 0.0000763
BBB 0.276
PPB 0.98296
VDSS 0.778
FU 0.0131655
CYP1A2-inh 0.619
CYP1A2-sub 0.964
CYP2c19-inh 0.966
CYP2c19-sub 0.804
CYP2c9-inh 0.935
CYP2c9-sub 0.964
CYP2d6-inh 0.706
CYP2d6-sub 0.898
CYP3a4-inh 0.884
CYP3a4-sub 0.791
CL 12.246
T12 0.237
hERG 0.126
Ames 0.24
ROA 0.171
SkinSen 0.882
Carcinogencity 0.504
EI 0.566
Respiratory 0.568
NR-Aromatase 0.202
Antiviral Yes
Prediction 0.596923