230299-17-9 (3aR,3'aR,4R,4'R,6R,6'R,7aS,7'aS)-Dodecahydro-3a,3'a,5,5,5',5'-hexamethyl-2,2'-bi-4,6-me

Introduction

CAS No. :	230299-17-9	MDL No. :	MFCD02683577
Formula :	C20H32B2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	358.09	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.09
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.0065 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00505 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0826 mg/ml ; 0.000231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.25

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

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