5-Hydroxy-1,2:5,6-dibenzocyclooct-7-yne

Introduction

CAS No. :	1027338-06-2	MDL No. :	MFCD20922195
Formula :	C16H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEKJQXKBHZVGBK-UHFFFAOYSA-N
M.W :	220.27	Pubchem ID :	42614041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.84
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.044 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.131 mg/ml ; 0.000597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00143 mg/ml ; 0.00000649 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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