Chemoinformaics analysis of  Caryophylla-3(8)-13-Dien-5-Ol


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -3.91 nHRing 0
Solubility: LogP 4.027 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 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 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.617
Synth 4.577
Natural Product Likeliness 3.574
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.478
MDCK 0.0000169
BBB 0.94
PPB 0.857388
VDSS 1.548
FU 0.0944495
CYP1A2-inh 0.11
CYP1A2-sub 0.378
CYP2c19-inh 0.061
CYP2c19-sub 0.84
CYP2c9-inh 0.102
CYP2c9-sub 0.885
CYP2d6-inh 0.007
CYP2d6-sub 0.864
CYP3a4-inh 0.025
CYP3a4-sub 0.285
CL 12.141
T12 0.082
hERG 0.018
Ames 0.018
ROA 0.088
SkinSen 0.123
Carcinogencity 0.211
EI 0.3
Respiratory 0.268
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.882881