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[ CAS No. 6730-83-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6730-83-2
Chemical Structure| 6730-83-2
Structure of 6730-83-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6730-83-2 ]

CAS No. :6730-83-2 MDL No. :MFCD03700717
Formula : C20H30O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 302.45 Pubchem ID :-
Synonyms :
kaurenoate;kaur-16-en-18-oic acid;Kauren-19-oic acid;CCRIS 1514
Chemical Name :(4R,4aS,6aS,9S,11aR,11bS)-4,11b-Dimethyl-8-methylenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid

Calculated chemistry of [ 6730-83-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.32
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 5.43
Log Po/w (WLOGP) : 5.04
Log Po/w (MLOGP) : 4.63
Log Po/w (SILICOS-IT) : 4.33
Consensus Log Po/w : 4.47

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.07
Solubility : 0.00257 mg/ml ; 0.00000851 mol/l
Class : Moderately soluble
Log S (Ali) : -5.97
Solubility : 0.000325 mg/ml ; 0.00000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0233 mg/ml ; 0.0000771 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.91

Safety of [ 6730-83-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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