Cyclopentanecarbaldehyde

Introduction

CAS No. :	872-53-7	MDL No. :	MFCD00060798
Formula :	C6H10O	Boiling Point :	-
Linear Structure Formula :	(C5H9)CHO	InChI Key :	VELDYOPRLMJFIK-UHFFFAOYSA-N
M.W :	98.14	Pubchem ID :	70106
Synonyms :		Chemical Name :	Cyclopentanecarbaldehyde

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.04
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	6.45 mg/ml ; 0.0657 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	5.81 mg/ml ; 0.0592 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	12.3 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P302+P352-P305+P351+P338	UN#:	1989
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
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