Octanal

Introduction

CAS No. :	124-13-0	MDL No. :	MFCD00007029
Formula :	C8H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUJGJRNETVAIRJ-UHFFFAOYSA-N
M.W :	128.21	Pubchem ID :	454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.77
TPSA :	17.07 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.43 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.73
Solubility :	0.238 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.318 mg/ml ; 0.00248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1191
Hazard Statements:	H225-H319	Packing Group:	Ⅲ
GHS Pictogram:

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