Tetradecanal

Introduction

CAS No. :	124-25-4	MDL No. :	MFCD00007019
Formula :	C14H28O	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)12CHO	InChI Key :	UHUFTBALEZWWIH-UHFFFAOYSA-N
M.W :	212.37	Pubchem ID :	31291
Synonyms :		Chemical Name :	Tetradecanal

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	12
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) :	-3.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	5.97
Log Po/w (WLOGP) :	4.89
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	4.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0159 mg/ml ; 0.0000749 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000167 mg/ml ; 0.000000786 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00177 mg/ml ; 0.00000832 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	Packing Group:	N/A
GHS Pictogram:

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