Chemoinformaics analysis of Kolavelool (2 epimers)


Molecular Weight 304.518 nRot 5
Heavy Atom Molecular Weight 268.23 nRig 12
Exact Molecular Weight 304.277 nRing 2
Solubility: LogS -5.217 nHRing 0
Solubility: LogP 5.874 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 59.8765
nHD 0 BPOL 37.8515
QED 0.553
Synth 4.232
Natural Product Likeliness 3.208
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.931
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.49
MDCK 0.0000136
BBB 0.416
PPB 0.971159
VDSS 1.988
FU 0.0295287
CYP1A2-inh 0.24
CYP1A2-sub 0.324
CYP2c19-inh 0.236
CYP2c19-sub 0.911
CYP2c9-inh 0.324
CYP2c9-sub 0.108
CYP2d6-inh 0.212
CYP2d6-sub 0.195
CYP3a4-inh 0.911
CYP3a4-sub 0.371
CL 6.054
T12 0.064
hERG 0.048
Ames 0.002
ROA 0.033
SkinSen 0.966
Carcinogencity 0.201
EI 0.815
Respiratory 0.106
NR-Aromatase 0.377
Antiviral No
Prediction 0.788215