2,4-Dinitrophenylethylalcohol

Introduction

CAS No. :	4836-69-5	MDL No. :	MFCD09991672
Formula :	C8H8N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AONMTYOVKUOHQP-UHFFFAOYSA-N
M.W :	212.16	Pubchem ID :	11830734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.02
TPSA :	111.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-2.24
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.45 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-3.14
Solubility :	0.155 mg/ml ; 0.000732 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	8.45 mg/ml ; 0.0398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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