Chemoinformaics analysis of Spirovetiva-1(10),7(11)-diene


Molecular Weight 206.373 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 206.203 nRing 2
Solubility: LogS -5.695 nHRing 0
Solubility: LogP 5.494 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 42.3866
nHD 0 BPOL 26.0834
QED 0.54
Synth 4.429
Natural Product Likeliness 3.131
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.354
MDCK 0.0000141
BBB 0.492
PPB 0.981654
VDSS 3.622
FU 0.0241781
CYP1A2-inh 0.413
CYP1A2-sub 0.409
CYP2c19-inh 0.37
CYP2c19-sub 0.931
CYP2c9-inh 0.473
CYP2c9-sub 0.526
CYP2d6-inh 0.048
CYP2d6-sub 0.312
CYP3a4-inh 0.397
CYP3a4-sub 0.335
CL 16.467
T12 0.09
hERG 0.028
Ames 0.01
ROA 0.036
SkinSen 0.247
Carcinogencity 0.149
EI 0.908
Respiratory 0.061
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.886998