4,4'-(Propane-2,2-diyl)bis(2-allylphenol)

Introduction

CAS No. :	1745-89-7	MDL No. :	MFCD00191977
Formula :	C21H24O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOCGGVRGNIEDSZ-UHFFFAOYSA-N
M.W :	308.41	Pubchem ID :	74457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.65
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	6.15
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	5.85
Consensus Log Po/w :	4.92

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.000745 mg/ml ; 0.00000242 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.78
Solubility :	0.0000509 mg/ml ; 0.000000165 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000164 mg/ml ; 0.000000532 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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