9-Phenanthrenecarboxaldehyde

Introduction

CAS No. :	4707-71-5	MDL No. :	MFCD00001175
Formula :	C15H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QECIGCMPORCORE-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	78437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.84
TPSA :	17.07 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) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0192 mg/ml ; 0.0000931 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.0367 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000409 mg/ml ; 0.00000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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