Chemoinformaics analysis of Caryophylla-3,8(15)-dien-5alpha-ol


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 222.198 nRing 1
Solubility: LogS -3.37 nHRing 0
Solubility: LogP 4.141 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 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 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
QED 0.608
Synth 4.035
Natural Product Likeliness 2.772
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.058
Pgp-sub 0
HIA 0.003
CACO-2 -4.476
MDCK 0.0000174
BBB 0.969
PPB 0.882081
VDSS 1.749
FU 0.0909765
CYP1A2-inh 0.119
CYP1A2-sub 0.692
CYP2c19-inh 0.079
CYP2c19-sub 0.785
CYP2c9-inh 0.098
CYP2c9-sub 0.934
CYP2d6-inh 0.01
CYP2d6-sub 0.891
CYP3a4-inh 0.047
CYP3a4-sub 0.202
CL 9.124
T12 0.148
hERG 0.023
Ames 0.008
ROA 0.019
SkinSen 0.146
Carcinogencity 0.446
EI 0.869
Respiratory 0.243
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.811591