1,2-Dihydronaphthalene

Introduction

CAS No. :	447-53-0	MDL No. :	MFCD00001672
Formula :	C10H10	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KEIFWROAQVVDBN-UHFFFAOYSA-N
M.W :	130.19	Pubchem ID :	9938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.19
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.0988 mg/ml ; 0.000759 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.167 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.13 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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