(2-Hydroxy-4-(octyloxy)phenyl)(phenyl)methanone

Introduction

CAS No. :	1843-05-6	MDL No. :	MFCD00027327
Formula :	C21H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUAMTGJKVDWJEQ-UHFFFAOYSA-N
M.W :	326.43	Pubchem ID :	15797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.48
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.81
Log Po/w (XLOGP3) :	7.21
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	5.63
Consensus Log Po/w :	5.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.12
Solubility :	0.00025 mg/ml ; 0.000000765 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000319 mg/ml ; 0.0000000098 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.0000195 mg/ml ; 0.0000000597 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P501	UN#:	N/A
Hazard Statements:	H315-H319-H413	Packing Group:	N/A
GHS Pictogram:

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