4-Propylbenzene-1,3-diol

Introduction

CAS No. :	18979-60-7	MDL No. :	MFCD00020120
Formula :	C9H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DJDHQJFHXLBJNF-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	87874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.07
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.942 mg/ml ; 0.00619 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.763 mg/ml ; 0.00501 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.569 mg/ml ; 0.00374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

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

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