Chemoinformaics analysis of (3S,9R,10R)-heptadeca-4,6-diyne-3,9,10-triol


Molecular Weight 280.408 nRot 9
Heavy Atom Molecular Weight 252.184 nRig 15
Exact Molecular Weight 280.204 nRing 0
Solubility: LogS -5.657 nHRing 0
Solubility: LogP 4.867 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 49.4662
nHD 3 BPOL 28.0898
QED 0.553
Synth 6.165
Natural Product Likeliness 2.926
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -4.763
MDCK 0.0000171
BBB 0.578
PPB 0.954976
VDSS 1.496
FU 0.0467355
CYP1A2-inh 0.178
CYP1A2-sub 0.679
CYP2c19-inh 0.202
CYP2c19-sub 0.948
CYP2c9-inh 0.204
CYP2c9-sub 0.612
CYP2d6-inh 0.159
CYP2d6-sub 0.74
CYP3a4-inh 0.705
CYP3a4-sub 0.264
CL 17.934
T12 0.084
hERG 0.04
Ames 0.048
ROA 0.093
SkinSen 0.407
Carcinogencity 0.086
EI 0.168
Respiratory 0.931
NR-Aromatase 0.118
Antiviral Yes
Prediction 0.782576