7-Hydroxy-3,7-dimethyloctanal

Introduction

CAS No. :	107-75-5	MDL No. :	MFCD00014681
Formula :	C10H20O2	Boiling Point :	-
Linear Structure Formula :	(CH3)2(HO)CCH2CH2CH2CH(CH3)CH2CHO	InChI Key :	WPFVBOQKRVRMJB-UHFFFAOYSA-N
M.W :	172.26	Pubchem ID :	7888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.58
TPSA :	37.3 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.91 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.58 mg/ml ; 0.0092 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.29 mg/ml ; 0.00746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine