(1S,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one

Introduction

CAS No. :	464-48-2	MDL No. :	MFCD00064148
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSSYKIVIOFKYAU-OIBJUYFYSA-N
M.W :	152.23	Pubchem ID :	444294
Synonyms :		Chemical Name :	(1S,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.64
TPSA :	17.07 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.04 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.0 mg/ml ; 0.00657 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.383 mg/ml ; 0.00252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	2717
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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