Canonical Smiles : C1CCC2C(C1)CCC3C2CCC4=C5C(CCCC5C(=O)O)CCC34
Inchi Key : JRWULZJLUWTXTG-UHFFFAOYSA-N
IUPAC : 1,2,3,4,4a,5,6,6a,6a,6b,7,8,8a,9,10,11,12,12a,13,14-icosahydropicene-1-carboxylic acid
Pubchem ID : 156025606
Smiles : C1CCC2C(C1)CCC3C2CCC4=C5C(CCCC5C(=O)O)CCC34
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.26
Volume : 375.889
Density : 0.911
nHA : 2
nHD : 1
nRot : 1
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0.037
Stereo Centers : 7
TPSA : 37.3
logS : -4.575
logP: 6.226
logD7.4 : 4.576
ABSORPTION
Caco-2 Permeability : -4.824
MDCK Permeability : 0.0000688993
Pgp-inhibitor : 0.942
Pgp-substrate : 0
HIA : 0.025
F20% : 0.003
F30% : 0.701
DISTRIBUTION
PPB : 0.988315
VD : 1.091
BBB Penetration : 0.026
Fu : 0.00513104
METABOLISM
CYP 1A2 inhibitor : 0.196
CYP 1A2 substrate : 0.802
CYP 2C19 inhibitor : 0.139
CYP 2C19 substrate : 0.321
CYP 2C9 inhibitor : 0.353
CYP 2C9 substrate : 0.779
CYP 2D6 inhibitor : 0.05
CYP 2D6 substrate : 0.07
CYP 3A4 inhibitor : 0.109
CYP 3A4 substrate : 0.533
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MEDICINAL CHEMISTRY
QED : 0.652
SAscore : 4.236
Fsp : 0.87
MCE-18 : 73.256
NPscore : 1.184
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.221
H-HT : 0.442
DILI : 0.81
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.64
Skin Sensitization : 0.845
Carcinogencity : 0.052
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.947
Bioconcentration Factor : 1.135
IGC50 : 4.491
LC50FM : 4.6
LC50DM : 4.098
NR-AR : 0.268
NR-AR-LBD: 0.678
NR-AhR : 0.001
NR-Aromatase : 0.02
NR-ER : 0.124
NR-ER-LBD : 0.852
NR-PPAR-gamma : 0.3
SR-ARE : 0.79
SR-ATAD5 : 0.16
SR-HSE : 0.84
SR-MMP : 0.929
SR-p53 : 0.169
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.595
t1/2 : 0.031
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