4-Hydroxybicyclo[2.2.2]octane-1-carbaldehyde

Introduction

CAS No. :	878792-30-4	MDL No. :	MFCD11110682
Formula :	C9H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHELOQCALDEPNY-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	53249792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.29
TPSA :	37.3 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	15.8 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	26.8 mg/ml ; 0.174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.69 mg/ml ; 0.0369 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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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