1-Phenylcyclopropanecarbaldehyde

Introduction

CAS No. :	21744-88-7	MDL No. :	MFCD11040232
Formula :	C10H10O	Boiling Point :	-
Linear Structure Formula :	CHOCCH2CH2C6H5	InChI Key :	SMYKJEFTTNCUSN-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	11008055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.8
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.24 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	3.33 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.105 mg/ml ; 0.000721 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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