12-Methyltridecanal

Introduction

CAS No. :	75853-49-5	MDL No. :	MFCD10000650
Formula :	C14H28O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQWNKUAZQSLNSR-UHFFFAOYSA-N
M.W :	212.37	Pubchem ID :	3018619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	11
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.61
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	5.68
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	4.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0208 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.8
Solubility :	0.000334 mg/ml ; 0.00000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00418 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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