Chemoinformaics analysis of Cycloisolongifolene, 8,9-dehydro-9-formyl-


Molecular Weight 230.351 nRot 1
Heavy Atom Molecular Weight 208.175 nRig 0
Exact Molecular Weight 230.167 nRing 5
Solubility: LogS -8.113 nHRing 0
Solubility: LogP 14.075 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 42.1914
nHD 0 BPOL 22.9386
QED 0.112
Synth 2.161
Natural Product Likeliness 0.359
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.39
MDCK 0.0000025
BBB 0.003
PPB 1.01854
VDSS 5.365
FU 0.0060803
CYP1A2-inh 0.029
CYP1A2-sub 0.121
CYP2c19-inh 0.097
CYP2c19-sub 0.053
CYP2c9-inh 0.016
CYP2c9-sub 0.973
CYP2d6-inh 0.015
CYP2d6-sub 0.008
CYP3a4-inh 0.123
CYP3a4-sub 0.013
CL 4.376
T12 0.004
hERG 0.495
Ames 0.009
ROA 0.01
SkinSen 0.981
Carcinogencity 0.012
EI 0.921
Respiratory 0.115
NR-Aromatase 0.048
Antiviral Yes
Prediction 0.78074