Chemoinformaics analysis of (+)-16-Gammaceren-3beta-ol


Molecular Weight 426.729 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 26
Exact Molecular Weight 426.386 nRing 5
Solubility: LogS -6.43 nHRing 0
Solubility: LogP 6.758 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 84.2417
nHD 1 BPOL 50.1604
QED 0.387
Synth 4.706
Natural Product Likeliness 2.794
NR-PPAR-gamma 0.233
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.004
CACO-2 -5.102
MDCK 0.00000754
BBB 0.254
PPB 0.971856
VDSS 1.303
FU 0.0207868
CYP1A2-inh 0.034
CYP1A2-sub 0.599
CYP2c19-inh 0.088
CYP2c19-sub 0.959
CYP2c9-inh 0.105
CYP2c9-sub 0.749
CYP2d6-inh 0.081
CYP2d6-sub 0.858
CYP3a4-inh 0.302
CYP3a4-sub 0.271
CL 4.628
T12 0.086
hERG 0.012
Ames 0.002
ROA 0.14
SkinSen 0.894
Carcinogencity 0.011
EI 0.921
Respiratory 0.93
NR-Aromatase 0.403
Antiviral No
Prediction 0.775049