Chemoinformaics analysis of Caryophyllene-Alcohol


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -4.025 nHRing 0
Solubility: LogP 4.248 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
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 0.664
Synth 4.739
Natural Product Likeliness 1.786
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0
HIA 0.01
CACO-2 -4.673
MDCK 0.0000147
BBB 0.747
PPB 0.93383
VDSS 1.556
FU 0.0883584
CYP1A2-inh 0.126
CYP1A2-sub 0.63
CYP2c19-inh 0.092
CYP2c19-sub 0.926
CYP2c9-inh 0.202
CYP2c9-sub 0.658
CYP2d6-inh 0.041
CYP2d6-sub 0.777
CYP3a4-inh 0.181
CYP3a4-sub 0.188
CL 12.909
T12 0.108
hERG 0.037
Ames 0.026
ROA 0.199
SkinSen 0.478
Carcinogencity 0.026
EI 0.016
Respiratory 0.889
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.84927