9-Ethynylphenanthrene

Introduction

CAS No. :	32870-98-7	MDL No. :	MFCD05664210
Formula :	C16H10	Boiling Point :	-
Linear Structure Formula :	C14H9(CCH)	InChI Key :	FMKVRRYQWWPOAL-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	182098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.39
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.67
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	5.6
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00419 mg/ml ; 0.0000207 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0081 mg/ml ; 0.0000401 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000295 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H318-H413	Packing Group:	N/A
GHS Pictogram:

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