Chemoinformaics analysis of (25R)-Spirosta-3,5-diene


Molecular Weight 396.615 nRot 0
Heavy Atom Molecular Weight 356.295 nRig 30
Exact Molecular Weight 396.303 nRing 6
Solubility: LogS -6.499 nHRing 2
Solubility: LogP 6.247 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 73.3657
nHD 0 BPOL 43.6003
QED 0.464
Synth 5.377
Natural Product Likeliness 3.486
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0
HIA 0.005
CACO-2 -4.941
MDCK 0.0000311
BBB 0.51
PPB 0.987668
VDSS 1.822
FU 0.0139951
CYP1A2-inh 0.033
CYP1A2-sub 0.465
CYP2c19-inh 0.139
CYP2c19-sub 0.963
CYP2c9-inh 0.19
CYP2c9-sub 0.204
CYP2d6-inh 0.064
CYP2d6-sub 0.891
CYP3a4-inh 0.419
CYP3a4-sub 0.661
CL 23.334
T12 0.032
hERG 0.964
Ames 0.034
ROA 0.203
SkinSen 0.969
Carcinogencity 0.074
EI 0.011
Respiratory 0.969
NR-Aromatase 0.486
Antiviral No
Prediction 0.50758