1,1'-(Bicyclo[1.1.1]pentane-1,3-diyl)diethanone

Introduction

CAS No. :	115913-30-9	MDL No. :	MFCD23164149
Formula :	C9H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBZKYGFCGJCPCT-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	11159413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.03
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	41.0 mg/ml ; 0.269 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	112.0 mg/ml ; 0.736 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	1.95 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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

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