2-Cyclopropylthiazole-5-carbaldehyde

Introduction

CAS No. :	877385-86-9	MDL No. :	MFCD14615179
Formula :	C7H7NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORNIFVGIJQCIMW-UHFFFAOYSA-N
M.W :	153.20	Pubchem ID :	45121688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.97
TPSA :	58.2 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.09 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.08 mg/ml ; 0.00702 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.29 mg/ml ; 0.0149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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