Phenanthren-9-ol

Introduction

CAS No. :	484-17-3	MDL No. :	MFCD00082298
Formula :	C14H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZKIUEHLEXLYKM-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	10229
Synonyms :	9-Hydroxyphenanthrene;NSC 50554;9-Phenanthrenol;Phenanthren-9-ol	Chemical Name :	Phenanthren-9-ol

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.48
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0127 mg/ml ; 0.0000652 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0189 mg/ml ; 0.0000971 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00129 mg/ml ; 0.00000665 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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